Crystallography Open Database

Information card for entry 4119603

4119602 << 4119603 >> 4119604

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Structure parameters

Formula	C11 H14 N2 O6 S
Calculated formula	C11 H14 N2 O6 S
SMILES	s1c([nH+]c2ccc(cc12)OC)N.C(=O)(CC(=O)[O-])O.O
Title of publication	Probing Hydrogen Bond Energies by Mass Spectrometry
Authors of publication	Hai-Feng Su; Lan Xue; Yun-Hua Li; Shui-Chao Lin; Yi-Mei Wen; Rong-Bin Huang; Su-Yuan Xie; Lan-Sun Zheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6122 - 6129
a	4.749 ± 0.003 Å
b	14.967 ± 0.009 Å
c	19.134 ± 0.011 Å
α	90°
β	90.573 ± 0.01°
γ	90°
Cell volume	1359.9 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119603.cif
178967	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96.	4119603.cif
103778	2014-03-07	cif/ Adding structures of 4119603 via cif-deposit CGI script.	4119603.cif